Physicochemical Properties
| Molecular Formula | C27H40N4O4 |
| Molecular Weight | 484.63 |
| CAS # | 2847838-67-7 |
| Appearance | Typically exists as solid at room temperature |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| Targets | murine sEH 0.72 nM (IC50) human sEH 2 nM (IC50) HDAC6 5 nM (IC50) HDAC1 0.2731 μM (IC50) HDAC2 0.8 μM (IC50) HDAC3 0.49 μM (IC50) HDAC11 0.3142 μM (IC50) |
| ln Vitro | sEH/HDAC6-IN-1 (1-2 μM, 24 h) inhibits THP-1 cell growth with an IC50 value of 3.2 μM[1]. sEH/HDAC6-IN-1 (100 μM) exhibits stability in human, rat and mouse liver microsomes with half-lives of 4.07, 1.76 and 1.39 hours, respectively[1]. |
| ln Vivo | The plasma protein binding rate (PBB) of sEH/HDAC6-IN-1 in SD rats is 81.40%[1]. sEH/HDAC6-IN-1 (100 mg/kg, oral, 7 days) has analgesic effect in SNI mice[1]. sEH/HDAC6-IN-1 (5 mg/kg, intraperitoneal injection, 4-12 h) inhibits LPS-induced inflammatory response and the release of IL-6, TNF-α and MCP-5 in C57BL/6 mice[1]. sEH/HDAC6-IN-1 (iv: 10 mg/kg, oral: 100 mg/kg) exhibited the pharmacokinetic characteristics in SD mice as shown in the following table[1]: Pharmacokinetic analysis of sEH/HDAC6-IN-1 in SD mice[1] route Dose (mg/kg) Tmax (h) Cmax (μM) T1/2 (h) CL (L/h/kg) VZ (L/kg) AUC0-8 (μM·h) AUC0-∞ (μM·h) F (%) iv 10 0.03 261.20 1.58 0.21 0.43 36.76 38.10 10.82 po 100 0.50 13.09 1.31 1.80 3.43 19.89 22.85 - |
| Cell Assay |
Cell Viability Assay[1] Cell Types: THP-1 Tested Concentrations: 1-2 μM Incubation Duration: 24 h Experimental Results: Increased the levels of acetylated α-tubulin |
| Animal Protocol |
Animal/Disease Models: alleviating spared nerve injury (SNI)-induced neuropathic pain in C57BL/6 mice[1] Doses: 100 mg/kg Route of Administration: oral administration for 7 days Experimental Results: decreased PWT values. Animal/Disease Models: LPS induced acute inflammation in C57BL/6 mice[1] Doses: 5 mg/kg Route of Administration: i.p., 4-12 h Experimental Results: Survived 66.7% mice at 28 h, 44.44% mice at 35 h, 22.22% mice at 72 h. |
| References |
[1].Design and Synthesis of Dual-Targeting Inhibitors of sEH and HDAC6 for the Treatment of Neuropathic Pain and Lipopolysaccharide-Induced Mortality. J Med Chem. 2024 Feb 8;67(3):2095-2117. |
Solubility Data
| Solubility (In Vitro) | Typically soluble in DMSO (e.g. 10 mM) |
| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples. Injection Formulations (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] *Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Oral Formulations Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.0634 mL | 10.3171 mL | 20.6343 mL | |
| 5 mM | 0.4127 mL | 2.0634 mL | 4.1269 mL | |
| 10 mM | 0.2063 mL | 1.0317 mL | 2.0634 mL |